(8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one

C19H17Cl2N3O3 — CID 155807194

IUPAC(8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESO=C1NN(c2cc(Cl)cc(Cl)c2)C(c2ccc3c(c2)OCO3)N2CCC[C@@H]12
InChIInChI=1S/C19H17Cl2N3O3/c20-12-7-13(21)9-14(8-12)24-19(23-5-1-2-15(23)18(25)22-24)11-3-4-16-17(6-11)27-10-26-16/h3-4,6-9,15,19H,1-2,5,10H2,(H,22,25)/t15-,19?/m0/s1
InChIKeyQRFVGUJHBWPPLY-FUKCDUGKSA-N
MW406.27 g/mol
LogP3.74
Rot. Bonds2

About (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one

(8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 155807194) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name(8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID155807194
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name(8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESO=C1NN(c2cc(Cl)cc(Cl)c2)C(c2ccc3c(c2)OCO3)N2CCC[C@@H]12
InChIInChI=1S/C19H17Cl2N3O3/c20-12-7-13(21)9-14(8-12)24-19(23-5-1-2-15(23)18(25)22-24)11-3-4-16-17(6-11)27-10-26-16/h3-4,6-9,15,19H,1-2,5,10H2,(H,22,25)/t15-,19?/m0/s1
InChIKeyQRFVGUJHBWPPLY-FUKCDUGKSA-N
XLogP3.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one with MolForge

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Related Compounds

(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
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CID 25491178
(4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 102489523
2-(3,5-dichlorophenoxy)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55311835
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
CID 50945546
2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 126778989
cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125151627
5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one
CID 146419625
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
(4-chloro-1H-pyrrol-2-yl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one (CID 155807194) is (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one is O=C1NN(c2cc(Cl)cc(Cl)c2)C(c2ccc3c(c2)OCO3)N2CCC[C@@H]12.
What is the InChIKey of (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is QRFVGUJHBWPPLY-FUKCDUGKSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-12-7-13(21)9-14(8-12)24-19(23-5-1-2-15(23)18(25)22-24)11-3-4-16-17(6-11)27-10-26-16/h3-4,6-9,15,19H,1-2,5,10H2,(H,22,25)/t15-,19?/m0/s1.
What are the key properties of (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one?
(8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 406.27 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 155807194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).